Molecule card · MolClass #16118
3121033
3121033: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 16118
- InChIKey
- HLFWMVBPPPRBKD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C(=O)c1cccn1c2ccccc23)NC4CCCC4
- Standard InChI
- InChI=1S/C18H19N3O2/c22-17(19-13-6-1-2-7-13)12-21-15-9-4-3-8-14(15)20-11-5-10-16(20)18(21)23/h3-5,8-11,13H,1-2,6-7,12H2,(H,19,22)
- Stored Murcko scaffold
- c1ccc2c(c1)-n3cccc3[CH]N2C[CH]NC4CCCC4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.78
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 3121033